Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 1498 | |
|---|---|---|
| Name: | 1,2-bis(7-methyloctyl) benzene-1,2-dicarboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Diisononyl phthalate | |
| Labels: | ||
| CAS: | 68515-48-0 | |
| InChi Code: | InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3 |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.459174539 |
experimental value |
| 0.0588 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |